6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine

C15H23N7O — CID 22543114

IUPAC6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
SMILESNc1c(NCCCn2ccnc2)ncnc1NCC1CCCO1
InChIInChI=1S/C15H23N7O/c16-13-14(18-4-2-6-22-7-5-17-11-22)20-10-21-15(13)19-9-12-3-1-8-23-12/h5,7,10-12H,1-4,6,8-9,16H2,(H2,18,19,20,21)
InChIKeyVSGHOAROBVOKLT-UHFFFAOYSA-N
MW317.40 g/mol
LogP1.35
Rot. Bonds8

About 6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine

6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine (PubChem CID 22543114) has the molecular formula C15H23N7O and a molecular weight of 317.40 g/mol. Its IUPAC name is 6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
PubChem CID22543114
Molecular FormulaC15H23N7O
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
SMILESNc1c(NCCCn2ccnc2)ncnc1NCC1CCCO1
InChIInChI=1S/C15H23N7O/c16-13-14(18-4-2-6-22-7-5-17-11-22)20-10-21-15(13)19-9-12-3-1-8-23-12/h5,7,10-12H,1-4,6,8-9,16H2,(H2,18,19,20,21)
InChIKeyVSGHOAROBVOKLT-UHFFFAOYSA-N
XLogP1.35
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine (CID 22543114) is 6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine is Nc1c(NCCCn2ccnc2)ncnc1NCC1CCCO1.
What is the InChIKey of 6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine?
The InChIKey is VSGHOAROBVOKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O/c16-13-14(18-4-2-6-22-7-5-17-11-22)20-10-21-15(13)19-9-12-3-1-8-23-12/h5,7,10-12H,1-4,6,8-9,16H2,(H2,18,19,20,21).
What are the key properties of 6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine?
6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine has a molecular weight of 317.40 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-imidazol-1-ylpropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22543114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).